ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

C18H26O4 — CID 169408932

IUPACethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CC(C)C[C@@]1(CC(C)C)CC(=O)O2
InChIInChI=1S/C18H26O4/c1-5-21-15(19)7-9-18-8-6-14(4)11-17(18,10-13(2)3)12-16(20)22-18/h6-9,13-14H,5,10-12H2,1-4H3/b9-7+/t14?,17-,18+/m0/s1
InChIKeyJPKFUFICTROOMN-FGEYYAOZSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds5

About ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408932) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408932
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12C=CC(C)C[C@@]1(CC(C)C)CC(=O)O2
InChIInChI=1S/C18H26O4/c1-5-21-15(19)7-9-18-8-6-14(4)11-17(18,10-13(2)3)12-16(20)22-18/h6-9,13-14H,5,10-12H2,1-4H3/b9-7+/t14?,17-,18+/m0/s1
InChIKeyJPKFUFICTROOMN-FGEYYAOZSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
hiiranlactone C
CID 52912460
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 15089728
methyl (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e]benzofuran-6-carboxylate
CID 500892
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
Deoxysericealactone
CID 538432
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408935
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate
CID 138980829
(3aS,7aS)-3a-isopropyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408887
(3aR,7aS)-3a-isobutyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408890

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408932) is ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12C=CC(C)C[C@@]1(CC(C)C)CC(=O)O2.
What is the InChIKey of ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is JPKFUFICTROOMN-FGEYYAOZSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-15(19)7-9-18-8-6-14(4)11-17(18,10-13(2)3)12-16(20)22-18/h6-9,13-14H,5,10-12H2,1-4H3/b9-7+/t14?,17-,18+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aS,7aR)-5-methyl-3a-(2-methylpropyl)-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).